REMARK Name = BDB001091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.282 -2.777 -1.169 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -1.333 -3.693 -0.123 0.00 0.00 +0.135 A ATOM 3 F LIG 1 -0.356 -4.594 0.056 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -2.407 -3.692 0.762 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.451 -2.780 0.589 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -3.431 -1.872 -0.479 0.00 0.00 -0.043 A ATOM 7 C LIG 1 -2.339 -1.877 -1.360 0.00 0.00 +0.019 A ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 5.283 -1.768 -0.798 0.00 0.00 +0.256 C ATOM 9 N LIG 1 3.938 -2.056 -0.990 0.00 0.00 -0.295 N ATOM 10 C LIG 1 2.817 -1.410 -0.296 0.00 0.00 +0.127 C ATOM 11 C LIG 1 1.527 -2.244 -0.329 0.00 0.00 +0.127 C ATOM 12 N LIG 1 1.136 -2.627 -1.690 0.00 0.00 -0.294 N ATOM 13 C LIG 1 -0.171 -2.776 -2.139 0.00 0.00 +0.249 C ATOM 14 O LIG 1 -0.464 -2.876 -3.329 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 2.215 -2.726 -2.676 0.00 0.00 +0.127 C ATOM 16 C LIG 1 3.578 -3.020 -2.040 0.00 0.00 +0.127 C ATOM 17 O LIG 1 6.156 -2.377 -1.429 0.00 0.00 -0.272 OA BRANCH 8 19 ATOM 18 C LIG 1 5.791 -1.411 1.625 0.00 0.00 +0.062 C ATOM 19 C LIG 1 5.726 -0.730 0.260 0.00 0.00 +0.256 C BRANCH 19 20 ATOM 20 O LIG 1 4.865 0.405 0.292 0.00 0.00 -0.480 OA BRANCH 20 21 ATOM 21 C LIG 1 5.369 1.625 0.644 0.00 0.00 +0.122 A ATOM 22 C LIG 1 4.475 2.687 0.476 0.00 0.00 +0.045 A ATOM 23 C LIG 1 4.848 3.993 0.800 0.00 0.00 +0.004 A ATOM 24 C LIG 1 6.122 4.245 1.300 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.017 3.192 1.475 0.00 0.00 +0.004 A ATOM 26 C LIG 1 6.642 1.884 1.150 0.00 0.00 +0.045 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 8 19 ENDBRANCH 1 13 BRANCH 6 27 ATOM 27 C LIG 1 -4.561 -0.893 -0.671 0.00 0.00 +0.076 C BRANCH 27 28 ATOM 28 C LIG 1 -4.329 0.414 0.088 0.00 0.00 +0.233 C BRANCH 28 29 ATOM 29 O LIG 1 -5.452 1.267 -0.151 0.00 0.00 -0.491 OA BRANCH 29 30 ATOM 30 C LIG 1 -5.514 2.458 0.530 0.00 0.00 +0.133 A ATOM 31 C LIG 1 -6.699 3.219 0.430 0.00 0.00 +0.078 A ATOM 32 C LIG 1 -6.793 4.442 1.121 0.00 0.00 +0.017 A ATOM 33 C LIG 1 -5.735 4.914 1.895 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -4.566 4.170 1.986 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.455 2.952 1.308 0.00 0.00 +0.046 A BRANCH 31 36 ATOM 36 C LIG 1 -7.904 2.829 -0.369 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -8.932 3.499 -0.356 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 -7.842 1.703 -1.135 0.00 0.00 -0.325 N ATOM 39 H LIG 1 -7.004 1.138 -1.177 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -8.649 1.449 -1.687 0.00 0.00 +0.145 HD ENDBRANCH 31 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 9